Basic information
- CAS
874-86-2- Standard SMILES
N#Cc1ccc(CCl)cc1- InChIKey
LOQLDQJTSMKBJU-UHFFFAOYSA-N- Molecular formula
- C8H6ClN
- Average molar mass
- 151.59 g/mol
- Monoisotopic mass
- 151.0188769
Names & identifiers
- Preferred name
- 4-(Chloromethyl)benzonitrile
- IUPAC
- 4-(chloromethyl)benzonitrile
- English name
- 4-(Chloromethyl)tolunitrile
- Molecular formula
- C8H6ClN
- Molecular weight
- 151.59
Names & synonyms
4-(Chloromethyl)benzonitrile874-86-24-Cyanobenzyl Chloridep-Cyanobenzyl chlorideNSC 6307CCRIS 5103EINECS 212-869-5NSC 44855DTXSID20236329RefChem:515662DTXCID70158820212-869-5
Show more names
α-Chloro-p-tolunitrileThe cyano benzyl chlorideAKOS B030136p-CyanobenzylchloridLetrozole Impurity 36à-chloro-p-tolunitrileChloroMethyl)benzonitril
4-(Chloromethyl)tolunitrile4-Chloromethylbenzonitrile4-Chloromethyl-benzonitrileBenzonitrile, 4-(chloromethyl)-3-CyanobenzylchlorideMFCD000197614-(chloromethyl)benzenecarbonitrileNSC-6307
Database identifiers
- CAS
874-86-2- PubChem CID
- 70127
- DTXSID
DTXSID20236329- UNII
- ES52GBM5WR
- EC Number
- 212-869-5
- Nikkaji
- J180.818D
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Melting point
- 77 °C · 77 °C
- Boiling point
- 263 °C · 263 °C
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- soluble in Methanol
- form
- Crystalline Powder
- color
- Off-white to pale yellow
- BRN
- 742357 · 742357
- InChI
- InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
- InChIKey
- LOQLDQJTSMKBJU-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(CCl)C=C1
- CAS DataBase Reference
- 874 · 874-86-2(CAS DataBase Reference)
- FDA UNII
- 52 GBM5WR · ES52GBM5WR
- NIST Chemistry Reference
- 4 · 4-(CH2Cl)-C6H4-CN(874-86-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 260 · P260-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P305+P351+P338
- Hazard Codes
- T,C
- Risk Statements
- 20 · 20/21-65-36/37/38-32-23/25-34-22
- Safety Statements
- 23 · 23-36-45-36/37/39-26-24/25
- RIDADR
- 3276 · 3276
- WGK Germany
- 2 · 2
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- Limited Quantities
- 1 Kg · 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)；Skin Corr. 1B (100%)
Safety data
- wgk
- 2
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21-65-36/37/38-32-23/25-34-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- T,C
- safety_code
- 23-36-45-36/37/39-26-24/25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302-H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
河南英田生物科技有限公司0370-4053511; 18339993703 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
济南德信佳生物科技有限公司0531-82375886 13001715031 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
武汉科美沃化工有限公司027-85736489 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
北京世纪裕立化学有限公司010-64446226 13146983882 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Related reactions
66 records
Compound notes
Loading…